N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]furan-2-carboxamide

C26H26N4O7 — CID 93132182

About N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]furan-2-carboxamide

N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]furan-2-carboxamide (PubChem CID 93132182) has the molecular formula C26H26N4O7 and a molecular weight of 506.52 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 93132182
• Molecular Formula: C26H26N4O7
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.18
• IUPAC Name: N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]furan-2-carboxamide
• SMILES: COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc(OC)cc1)C(=O)c1ccco1
• InChI: InChI=1S/C26H26N4O7/c1-35-15-13-28(26(32)24-4-3-14-37-24)17-25(31)29-23(19-7-11-21(36-2)12-8-19)16-22(27-29)18-5-9-20(10-6-18)30(33)34/h3-12,14,23H,13,15-17H2,1-2H3/t23-/m0/s1
• InChIKey: JDZQHWDHDYBSBU-QHCPKHFHSA-N
• XLogP: 3.66
• TPSA: 127.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]furan-2-carboxamide (CID 93132182) is N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]furan-2-carboxamide is COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc(OC)cc1)C(=O)c1ccco1.

What is the InChIKey of N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]furan-2-carboxamide?

The InChIKey is JDZQHWDHDYBSBU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N4O7/c1-35-15-13-28(26(32)24-4-3-14-37-24)17-25(31)29-23(19-7-11-21(36-2)12-8-19)16-22(27-29)18-5-9-20(10-6-18)30(33)34/h3-12,14,23H,13,15-17H2,1-2H3/t23-/m0/s1.

What are the key properties of N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]furan-2-carboxamide?

N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 506.52 g/mol, XLogP of 3.66, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 93132182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).